2-[(thiophen-3-ylmethyl)sulfanyl]ethan-1-amine

• ChemBase ID: 264240
• Molecular Formular: C7H11NS2
• Molecular Mass: 173.29894
• Monoisotopic Mass: 173.03329136
• SMILES: c1(cscc1)CSCCN
• Canonical SMILES: NCCSCc1cscc1
• InChI: InChI=1S/C7H11NS2/c8-2-4-10-6-7-1-3-9-5-7/h1,3,5H,2,4,6,8H2
• InChIKey: QDONXFJOTSSRRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(thiophen-3-ylmethyl)sulfanyl]ethan-1-amine
• IUPAC Traditional name: 2-[(thiophen-3-ylmethyl)sulfanyl]ethanamine
• Synonyms: 2-[(thiophen-3-ylmethyl)sulfanyl]ethan-1-amine

Database IDs

• MDL Number: MFCD07366437
• PubChem SID: 164320150
• PubChem CID: 7131238

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4370335
• LogD (pH = 7.4): -0.6677044
• Log P: 1.5680474
• Molar Refractivity: 48.8123 cm^3
• Polarizability: 19.085976 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.659

Product Information

• Purity: 95%